BDBM50124629 CHEMBL3622879

SMILES: Cc1nc(C)c(CNc2nc(nc(Cl)c2C)C2CC2)s1

InChI Key: InChIKey=BKAQDKUFAULKQY-UHFFFAOYSA-N

Data: 1 KI  2 IC50  1 EC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50124629   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM50124629 (CHEMBL3622879) Show SMILES Cc1nc(C)c(CNc2nc(nc(Cl)c2C)C2CC2)s1 Show InChI InChI=1S/C14H17ClN4S/c1-7-12(15)18-14(10-4-5-10)19-13(7)16-6-11-8(2)17-9(3)20-11/h10H,4-6H2,1-3H3,(H,16,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	4.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay				J Med Chem 58: 7888-94 (2015) BindingDB Entry DOI: 10.7270/Q26Q202C
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50124629 (CHEMBL3622879) Show SMILES Cc1nc(C)c(CNc2nc(nc(Cl)c2C)C2CC2)s1 Show InChI InChI=1S/C14H17ClN4S/c1-7-12(15)18-14(10-4-5-10)19-13(7)16-6-11-8(2)17-9(3)20-11/h10H,4-6H2,1-3H3,(H,16,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				Bioorg Med Chem Lett 26: 126-32 (2016) Article DOI: 10.1016/j.bmcl.2015.11.013 BindingDB Entry DOI: 10.7270/Q2NP27FW
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50124629 (CHEMBL3622879) Show SMILES Cc1nc(C)c(CNc2nc(nc(Cl)c2C)C2CC2)s1 Show InChI InChI=1S/C14H17ClN4S/c1-7-12(15)18-14(10-4-5-10)19-13(7)16-6-11-8(2)17-9(3)20-11/h10H,4-6H2,1-3H3,(H,16,18,19)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	8.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				Bioorg Med Chem Lett 26: 126-32 (2016) Article DOI: 10.1016/j.bmcl.2015.11.013 BindingDB Entry DOI: 10.7270/Q2NP27FW
					More data for this Ligand-Target Pair
Pregnane X receptor (Homo sapiens (Human))	BDBM50124629 (CHEMBL3622879) Show SMILES Cc1nc(C)c(CNc2nc(nc(Cl)c2C)C2CC2)s1 Show InChI InChI=1S/C14H17ClN4S/c1-7-12(15)18-14(10-4-5-10)19-13(7)16-6-11-8(2)17-9(3)20-11/h10H,4-6H2,1-3H3,(H,16,18,19)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.90E+4	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Activation of PXR (unknown origin)				Bioorg Med Chem Lett 26: 126-32 (2016) Article DOI: 10.1016/j.bmcl.2015.11.013 BindingDB Entry DOI: 10.7270/Q2NP27FW
					More data for this Ligand-Target Pair